[CP2K-user] [CP2K:20280] Running cp2k on GPU

['Hemanth Haridas' via cp2k]

I am trying to run CP2K on a linux cluster with GPU support. I have 
successfully complied the code with CUDA support. But the utilization of 
GPU is zero, even though the program is running , meaning that the code is 
running on cpu cores.

This is the script that I am using to run cp2k 

#!/bin/bash

#SBATCH --job-name=LiCl                 ### Job Name

#SBATCH --output=cp2k.out               ### File in which to store job 
output

#SBATCH --error=cp2k.err                ### File in which to store job 
error messages

#SBATCH --time=3-00:00:00               ### Wall clock time limit in 
Days-HH:MM:SS              

#SBATCH --ntasks=64

#SBATCH --gres=gpu:1

#SBATCH --cpus-per-task=1


module load gcc cuda/11.8.0 openmpi/4.1.6-gpu intel-oneapi-mkl/2022.0.2


source /cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/setup


export* OMP_NUM_THREADS=*$SLURM_NTASKS


/cp2k_plumed_gpu/cp2k-2024.1/exe/local_cuda/cp2k.psmp -i colvars.inp -o 
colvars.out


Are there any additional flags that I need to use to run the code on GPUs?

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